8-methyl-2-(trifluoromethyl)quinolin-4-ol

• ChemBase ID: 97709
• Molecular Formular: C11H8F3NO
• Molecular Mass: 227.1825296
• Monoisotopic Mass: 227.05579854
• SMILES: n1c(cc(c2c1c(ccc2)C)O)C(F)(F)F
• Canonical SMILES: Cc1cccc2c1nc(cc2O)C(F)(F)F
• InChI: InChI=1S/C11H8F3NO/c1-6-3-2-4-7-8(16)5-9(11(12,13)14)15-10(6)7/h2-5H,1H3,(H,15,16)
• InChIKey: HLPDICBGZTVELB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-2-(trifluoromethyl)quinolin-4-ol
• IUPAC Traditional name: 8-methyl-2-(trifluoromethyl)quinolin-4-ol
• Synonyms: 8-Methyl-2-(trifluoromethyl)-4-quinolinol; 4-Hydroxy-8-methyl-2-(trifluoromethyl)quinoline; 4-Hydroxy-8-methyl-2-(trifluoromethyl)quinoline 97%; 4-羟基-8-甲基-2-三氟甲基喹啉

Database IDs

• CAS Number: 1701-19-5
• MDL Number: MFCD00276592
• PubChem SID: 162084272
• PubChem CID: 2775089

CALCULATED PROPERTIES

• Acid pKa: 9.965183
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6044385
• LogD (pH = 7.4): 3.6032958
• Log P: 3.6044552
• Molar Refractivity: 52.6031 cm^3
• Polarizability: 20.341702 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125-131°C; 125-131°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%